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U4Pd

Alexandria ALEX

Alex-ID: agm017139784 · Space group: C2/m (#12)

Basic Information

Formula
U4Pd
Alex-ID
agm017139784
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.90
ų
Cell a
4.7362
Å
Cell b
6.2334
Å
Cell c
7.3285
Å
α angle
106.04
°
β angle
108.81
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Pd
U
8.00 · 80.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
-0.0179
eV/atom
Corrected total energy
-100.8701
eV
Raw total energy
-100.8701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
22.1110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1774_spg2

Decomposition

UPd U

Computed at

2024-09-13 12:39:56.287820

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017139784).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017139784
data_agm017139784
_cell_length_a     4.73617
_cell_length_b     6.23339
_cell_length_c     7.32854
_cell_angle_alpha  106.03783
_cell_angle_beta   108.80690
_cell_angle_gamma  89.97454
_cell_volume       195.89767
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  U1 U 0.91531 0.84752 0.33226 1.00000
  U2 U 0.08469 0.15248 0.66774 1.00000
  U3 U 0.73139 0.58455 0.96287 1.00000
  U4 U 0.26861 0.41545 0.03713 1.00000
  U5 U 0.46062 0.70677 0.42261 1.00000
  U6 U 0.29838 0.02504 0.09737 1.00000
  U7 U 0.53938 0.29323 0.57739 1.00000
  U8 U 0.70162 0.97496 0.90263 1.00000
  Pd1 Pd 0.09803 0.65951 0.69558 1.00000
  Pd2 Pd 0.90197 0.34049 0.30442 1.00000
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